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Advantages of a Lowe-Andersen thermostat in molecular dynamics simulations

2006; American Institute of Physics; Volume: 124; Issue: 20 Linguagem: Inglês

10.1063/1.2198824

1520-9032

Evert A. Koopman, Chris Lowe,

Material Dynamics and Properties

The Lowe-Andersen thermostat is a momentum conserving and Galilean invariant analog of the Andersen thermostat. Like the Andersen thermostat it has the advantage of being local. We show that by using a minimal thermostat interaction radius in a molecular dynamics simulation, it perturbs the system dynamics to a far lesser extent than the Andersen method. This alleviates a well known drawback of the Andersen thermostat by allowing high thermostatting rates without the penalty of significantly suppressed diffusion in the system.